(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione

C24H36O3 — CID 163081537

IUPAC(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
SMILESCOC1=C(C)C(=O)C2(CC=C(CCC=C(C)C)C[C@H]2C(C)C)C(=O)C1(C)C
InChIInChI=1S/C24H36O3/c1-15(2)10-9-11-18-12-13-24(19(14-18)16(3)4)20(25)17(5)21(27-8)23(6,7)22(24)26/h10,12,16,19H,9,11,13-14H2,1-8H3/t19-,24?/m0/s1
InChIKeyBZYZIWKMUTYFDN-XGLRFROISA-N
MW372.55 g/mol
LogP5.81
Rot. Bonds5

About (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione

(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione (PubChem CID 163081537) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione.

Molecular Properties

Compound Name(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
PubChem CID163081537
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
SMILESCOC1=C(C)C(=O)C2(CC=C(CCC=C(C)C)C[C@H]2C(C)C)C(=O)C1(C)C
InChIInChI=1S/C24H36O3/c1-15(2)10-9-11-18-12-13-24(19(14-18)16(3)4)20(25)17(5)21(27-8)23(6,7)22(24)26/h10,12,16,19H,9,11,13-14H2,1-8H3/t19-,24?/m0/s1
InChIKeyBZYZIWKMUTYFDN-XGLRFROISA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576368
(2R,4S)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576369
(2R,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576374
(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
CID 132576375
(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137646748
(6R,11S)-3-methoxy-2,4,4-trimethyl-8-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145977592
(1R,5R,7S,8R)-4-methoxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 11763359
Hyperforin Li
CID 44427223
(6S,11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione
CID 145966067
Sollasin E
CID 9970696
Myrtucommulone K
CID 132513185
(1R,4R,7S,11S,12S)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137634617

Frequently Asked Questions

What is the IUPAC name of (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione?
The IUPAC name of (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione (CID 163081537) is (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione.
What is the SMILES notation for (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione?
The canonical SMILES for (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione is COC1=C(C)C(=O)C2(CC=C(CCC=C(C)C)C[C@H]2C(C)C)C(=O)C1(C)C.
What is the InChIKey of (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione?
The InChIKey is BZYZIWKMUTYFDN-XGLRFROISA-N. The full InChI is InChI=1S/C24H36O3/c1-15(2)10-9-11-18-12-13-24(19(14-18)16(3)4)20(25)17(5)21(27-8)23(6,7)22(24)26/h10,12,16,19H,9,11,13-14H2,1-8H3/t19-,24?/m0/s1.
What are the key properties of (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione?
(11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione has a molecular weight of 372.55 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3-methoxy-2,4,4-trimethyl-9-(4-methylpent-3-enyl)-11-propan-2-ylspiro[5.5]undeca-2,8-diene-1,5-dione is sourced from PubChem (CID 163081537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).